[(2R,3S,5R)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol

C15H18FN7O2 — CID 59185457

IUPAC[(2R,3S,5R)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol
SMILESCC1(C)[C@H](F)[C@@H](CO)O[C@H]1c1cc(-c2cn[nH]n2)c2c(N)ncnn12
InChIInChI=1S/C15H18FN7O2/c1-15(2)12(16)10(5-24)25-13(15)9-3-7(8-4-19-22-21-8)11-14(17)18-6-20-23(9)11/h3-4,6,10,12-13,24H,5H2,1-2H3,(H2,17,18,20)(H,19,21,22)/t10-,12-,13+/m1/s1
InChIKeyFZFPUGGZRDIQKR-RTXFEEFZSA-N
MW347.35 g/mol
LogP0.89
Rot. Bonds3

About [(2R,3S,5R)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol

[(2R,3S,5R)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol (PubChem CID 59185457) has the molecular formula C15H18FN7O2 and a molecular weight of 347.35 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol
PubChem CID59185457
Molecular FormulaC15H18FN7O2
Molecular Weight347.35 g/mol
Exact Mass347.15
IUPAC Name[(2R,3S,5R)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol
SMILESCC1(C)[C@H](F)[C@@H](CO)O[C@H]1c1cc(-c2cn[nH]n2)c2c(N)ncnn12
InChIInChI=1S/C15H18FN7O2/c1-15(2)12(16)10(5-24)25-13(15)9-3-7(8-4-19-22-21-8)11-14(17)18-6-20-23(9)11/h3-4,6,10,12-13,24H,5H2,1-2H3,(H2,17,18,20)(H,19,21,22)/t10-,12-,13+/m1/s1
InChIKeyFZFPUGGZRDIQKR-RTXFEEFZSA-N
XLogP0.89
TPSA127.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(2R,3S,5R)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol?
The IUPAC name of [(2R,3S,5R)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol (CID 59185457) is [(2R,3S,5R)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol.
What is the SMILES notation for [(2R,3S,5R)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol?
The canonical SMILES for [(2R,3S,5R)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol is CC1(C)[C@H](F)[C@@H](CO)O[C@H]1c1cc(-c2cn[nH]n2)c2c(N)ncnn12.
What is the InChIKey of [(2R,3S,5R)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol?
The InChIKey is FZFPUGGZRDIQKR-RTXFEEFZSA-N. The full InChI is InChI=1S/C15H18FN7O2/c1-15(2)12(16)10(5-24)25-13(15)9-3-7(8-4-19-22-21-8)11-14(17)18-6-20-23(9)11/h3-4,6,10,12-13,24H,5H2,1-2H3,(H2,17,18,20)(H,19,21,22)/t10-,12-,13+/m1/s1.
What are the key properties of [(2R,3S,5R)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol?
[(2R,3S,5R)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol has a molecular weight of 347.35 g/mol, XLogP of 0.89, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol is sourced from PubChem (CID 59185457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).